CID 45090047

42297-31-4

Structural Information

Molecular Formula
C4H4FN3O2
SMILES
COC(=O)C1=NNC(=N1)F
InChI
InChI=1S/C4H4FN3O2/c1-10-3(9)2-6-4(5)8-7-2/h1H3,(H,6,7,8)
InChIKey
DOJDZWBQQVKCIW-UHFFFAOYSA-N
Compound name
methyl 5-fluoro-1H-1,2,4-triazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

145.02875 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.03603 124.1
[M+Na]+ 168.01797 134.1
[M-H]- 144.02147 121.7
[M+NH4]+ 163.06257 142.6
[M+K]+ 183.99191 133.0
[M+H-H2O]+ 128.02601 116.2
[M+HCOO]- 190.02695 144.2
[M+CH3COO]- 204.04260 169.1
[M+Na-2H]- 166.00342 129.4
[M]+ 145.02820 123.2
[M]- 145.02930 123.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.